[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate

C32H24N2O4S — CID 58790780

IUPAC[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C32H24N2O4S/c1-21(35)38-25-15-13-23(14-16-25)28-19-33-32-31(30(28)24-8-4-2-5-9-24)27-18-22(12-17-29(27)34-32)20-39(36,37)26-10-6-3-7-11-26/h2-19H,20H2,1H3,(H,33,34)
InChIKeyYKXJCBWZIRTYQB-UHFFFAOYSA-N
MW532.62 g/mol
LogP6.95
Rot. Bonds6

About [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate

[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate (PubChem CID 58790780) has the molecular formula C32H24N2O4S and a molecular weight of 532.62 g/mol. Its IUPAC name is [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate
PubChem CID58790780
Molecular FormulaC32H24N2O4S
Molecular Weight532.62 g/mol
Exact Mass532.15
IUPAC Name[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C32H24N2O4S/c1-21(35)38-25-15-13-23(14-16-25)28-19-33-32-31(30(28)24-8-4-2-5-9-24)27-18-22(12-17-29(27)34-32)20-39(36,37)26-10-6-3-7-11-26/h2-19H,20H2,1H3,(H,33,34)
InChIKeyYKXJCBWZIRTYQB-UHFFFAOYSA-N
XLogP6.95
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate?
The IUPAC name of [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate (CID 58790780) is [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate?
The InChIKey is YKXJCBWZIRTYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O4S/c1-21(35)38-25-15-13-23(14-16-25)28-19-33-32-31(30(28)24-8-4-2-5-9-24)27-18-22(12-17-29(27)34-32)20-39(36,37)26-10-6-3-7-11-26/h2-19H,20H2,1H3,(H,33,34).
What are the key properties of [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate?
[4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate has a molecular weight of 532.62 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(benzenesulfonylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl] acetate is sourced from PubChem (CID 58790780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).